[Pw_forum] spin splitting

Gabriele Sclauzero sclauzer at sissa.it
Fri Aug 21 09:02:27 CEST 2009



vtmtrinh at caltech.edu wrote:
> Thanks a lot for your help.
> 
> Also, I have another question.  How is the spin-orbit implemented in QE,
> i.e. is there any approximation.  In other words, could you give me the
> ref that QE is based on (if any).  I am looking for the part of the code
> that ralted to the spin-orbit, but so far, I still could not locate it.  I
> appreciate if you could let me know.

The SO coupling is dealt with through the use of special pseudopotentials (called 
"fully-relativistic"), hence only contributions in the core regions are retained (since 
they are by far the most important).
The way these PPs are built is described in
Phys. Rev. B 71, 115106 (2005)

If you want deeper details about all the theory beyond noncollinear and SO in QE, I can 
point you to Andrea Dal Corso's webpage
http://people.sissa.it/~dalcorso/
who is the main developer of that part of the code. You'll find detailed lecture notes and 
a list of references therein.

Regards,

GS

> 
> Best,
> 

-- 


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| Gabriele Sclauzero, PhD Student                  |
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